N-(6-(4-(3-(4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-

Introduction

CAS No. :	1421227-52-2	MDL No. :	MFCD26142950
Formula :	C28H30F3N7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIKOYRNAERIVSJ-UHFFFAOYSA-N
M.W :	569.58	Pubchem ID :	72551586
Synonyms :		Chemical Name :	N-(6-(4-(3-(4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.36
Num. rotatable bonds :	12
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	154.59
TPSA :	111.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	4.63
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	3.43

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00758 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.15
Solubility :	0.00408 mg/ml ; 0.00000716 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.28
Solubility :	0.00000301 mg/ml ; 0.0000000053 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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